Peculiarities in the electronic band structures of Cr∕Cu multilayered nanostructures and Cr1−xCux metastable alloy films: Ab initio linearized-augmented plane-wave and experimental optical studies

The electronic band structures of an ordered alloy FePt3, having the Cu3Au-type crystal structure, are calculated by using a self-consistent augmented plane wave (APW) method for both non-magnetic (NM) and antiferromagnetic (AF) states. For the NM state, the conduction bands near the Fermi level are hybridized bands which are mainly composed of Fe 3d and Pt 5d orbitals. The Fermi surface shows clearly the nesting feature for the wavevector Q=(π/a, π/a, 0), which would be responsible for the stabilization of the observed AF structure. For the AF state, a large energy splitting of about 4 eV between the spin-up and spin-down bands is found for only Fe 3d states. The magnetic moment at Fe sites is obtained as 3.3µB/Fe, which agrees well with the observed value of 3.3µB/Fe. By comparing the joint densities of states, the difference in optical spectra between the NM and the AF states is clarified.

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A COMPREHENSIVE DFT STUDY OF ZINC OXIDE IN DIFFERENT PHASES

International Journal of Modern Physics C ◽

10.1142/s012918311250043x ◽

2012 ◽

Vol 23 (06) ◽

pp. 1250043 ◽

Cited By ~ 11

Author(s):

BAKHTIAR UL HAQ ◽

A. AFAQ ◽

R. AHMED ◽

S. NASEEM

Keyword(s):

Zinc Oxide ◽

Plane Wave ◽

Band Gap ◽

Density Functional ◽

Functional Study ◽

Full Potential ◽

Internal Parameter ◽

Electronic Band ◽

Augmented Plane Wave ◽

Linearized Augmented Plane Wave

A density functional study for structural and electronic properties of Zinc Oxide (ZnO), in wurtzite, rock salt and zinc-blende phases has been performed using full potential-linearized augmented plane wave/linearized augmented plane wave plus local ideal orbital (FP-LAPW/L(APW+lo) approach as realized in WIEN2k code. To approximate exchange correlation energy and corresponding potential, a special GGA parameterized by Wu–Cohen has been implemented. Our results of lattice constants, bulk moduli as well as for internal parameter with GGA-WC are found to be more reliable. This study reveals that value of internal parameter decreases with increasing volume whereas computed electronic band structure confirms the direct band gap behavior of ZnO in B4 and B3 phases while indirect band gap behavior in B1 phase. Moreover, two fold degeneracy at the maxima of valence band for B4 and B1 phases whereas three fold for B3 is observed. A detailed comparison with experimental and other first principles studies is also made.

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Linearized augmented plane-wave method for the electronic band structure of thin films

Physical Review B ◽

10.1103/physrevb.19.1706 ◽

1979 ◽

Vol 19 (4) ◽

pp. 1706-1719 ◽

Cited By ~ 266

Author(s):

H. Krakauer ◽

M. Posternak ◽

A. J. Freeman

Keyword(s):

Thin Films ◽

Band Structure ◽

Plane Wave ◽

Electronic Band Structure ◽

Wave Method ◽

Electronic Band ◽

Augmented Plane Wave ◽

Plane Wave Method ◽

Augmented Plane Wave Method ◽

Linearized Augmented Plane Wave

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Ab-initio Study of Electronic Band Structures of CdBAs[sub 2] (B = Si, Ge and Sn) Chalcopyrite Compounds

10.1063/1.3653663 ◽

2011 ◽

Author(s):

Hardev Singh ◽

Mukhtiyar Singh ◽

Manish K. Kashyap ◽

S. K. Tripathi ◽

Keya Dharamvir ◽

...

Keyword(s):

Ab Initio ◽

Ab Initio Study ◽

Band Structures ◽

Electronic Band ◽

Electronic Band Structures

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Evolution of the electronic structure of metallic multilayers from two to threedimensionality. A Full Potential Linearized Augmented Plane Wave calculation.

MRS Proceedings ◽

10.1557/proc-727-r6.4 ◽

2002 ◽

Vol 727 ◽

Author(s):

A. M. Mazzone

Keyword(s):

Plane Wave ◽

Density Of States ◽

Noble Metals ◽

Full Potential ◽

Metallic Multilayers ◽

Augmented Plane Wave ◽

Narrow Bandwidth ◽

Epitaxial Multilayers ◽

Linearized Augmented Plane Wave ◽

Wave Calculation

AbstractFull Potential Linearized Augmented Plane Wave calculations have been performed for epitaxial multilayers formed by the noble metals Ag and Cu with a thickness n up to 10 layers. The multilayers have a fcc lattice and are pure or compositionally modulated with a structure of the type Agn Cun or (AgCu)n. For n in the range 2,3 the density of states, evaluated at paramagnetic level, exhibits a sharp reduction of the bandwidth which is consistent with the reduced coordination of these structures. For n ≤ 5 the density of states in the central layers converges to the bulk value while the outer layers retain the narrow bandwidth found at n=2. Due to the absence of charge intermixing and hybridization, these features are shared by multilayers of all composition.

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Synthesis, electrical behaviour, and crystal and electronic band structures of two different phases of the (SMeEt2)[Pd(dmit)2]2 salt. Consequences of cationic disorder on the electrical properties

Journal of Materials Chemistry ◽

10.1039/b102133h ◽

2001 ◽

Vol 11 (9) ◽

pp. 2205-2210 ◽

Cited By ~ 7

Author(s):

C. Faulmann ◽

M.-L. Doublet ◽

F. Granier ◽

B. Garreau de Bonneval ◽

I. Malfant ◽

...

Keyword(s):

Electrical Properties ◽

Electrical Behaviour ◽

Band Structures ◽

Electronic Band ◽

Electronic Band Structures ◽

Cationic Disorder

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Phase-selective active sites on ordered/disordered titanium dioxide enable exceptional photocatalytic ammonia synthesis

Chemical Science ◽

10.1039/d1sc03223b ◽

2021 ◽

Author(s):

Jinsun Lee ◽

Xinghui Liu ◽

Ashwani Kumar ◽

Yosep Hwang ◽

Eunji Lee ◽

...

Keyword(s):

Titanium Dioxide ◽

Active Sites ◽

Rational Design ◽

Ammonia Synthesis ◽

Reduction Reaction ◽

Band Structures ◽

Electronic Band ◽

Defect Sites ◽

Electronic Band Structures ◽

Reaction Routes

This work highlights the importance of a rational design for more energetically suitable nitrogen reduction reaction routes and mechanisms by regulating the electronic band structures with phase-selective defect sites.

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